tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate

C34H61BN4O7Si — CID 101064579

About tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate (PubChem CID 101064579) has the molecular formula C34H61BN4O7Si and a molecular weight of 676.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate
• PubChem CID: 101064579
• Molecular Formula: C34H61BN4O7Si
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.44
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate
• SMILES: CCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C[Si](C)(C)C)NC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C34H61BN4O7Si/c1-11-28(40)36-17-13-12-16-27(35-45-26-20-22-19-25(33(22,5)6)34(26,7)46-35)38-29(41)24-15-14-18-39(24)30(42)23(21-47(8,9)10)37-31(43)44-32(2,3)4/h22-27H,11-21H2,1-10H3,(H,36,40)(H,37,43)(H,38,41)/t22-,23+,24-,25-,26+,27-,34-/m0/s1
• InChIKey: XBHQTXFIHWOQSU-VUVUMHGWSA-N
• XLogP: 4.66
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate (CID 101064579) is tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate is CCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C[Si](C)(C)C)NC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate?

The InChIKey is XBHQTXFIHWOQSU-VUVUMHGWSA-N. The full InChI is InChI=1S/C34H61BN4O7Si/c1-11-28(40)36-17-13-12-16-27(35-45-26-20-22-19-25(33(22,5)6)34(26,7)46-35)38-29(41)24-15-14-18-39(24)30(42)23(21-47(8,9)10)37-31(43)44-32(2,3)4/h22-27H,11-21H2,1-10H3,(H,36,40)(H,37,43)(H,38,41)/t22-,23+,24-,25-,26+,27-,34-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate has a molecular weight of 676.78 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[(1R)-5-(propanoylamino)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]carbamoyl]pyrrolidin-1-yl]-3-trimethylsilylpropan-2-yl]carbamate is sourced from PubChem (CID 101064579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).